BASIS_PRECISION (.param)
Keyword type
String
Description
This keywords specifies the precision of the basis set by choosing the level of convergence of atomic energies with respect to the plane wave cutoff energy for the pseudopotentials used in the calculation. Available options are:
- COARSE - convergence of about 1 eV/atom
- MEDIUM - convergence of about 0.3 eV/atom
- FINE - convergence of about 0.1 eV/atom
- PRECISE - 1.2 × FINE cutoff energy
- EXTREME - 1.6 × FINE cutoff energy, convergence of about 0.01 eV/atom
If the BASIS_PRECISION is defined, the CUT_OFF_ENERGY will be equal to the highest of the cutoff energies associated with the chosen level of accuracy, for the pseudopotentials used in the calculation.
It is not possible to specify both the BASIS_PRECISION and the CUT_OFF_ENERGY in a single file.
Default
FINE
Example
BASIS_PRECISION : MEDIUM
See Also:
CUT_OFF_ENERGY
CASTEP keyword glossary
CASTEP parameters keywords